Information card for entry 2230318

Structure parameters

• Chemical name: (<i>S</i>)-2-[(2-Hydroxybenzyl)azaniumyl]-4-(methylsulfanyl)butanoate
• Formula: C12 H17 N O3 S
• Calculated formula: C12 H17 N O3 S
• SMILES: c1(ccccc1C[NH2+][C@H](C(=O)[O-])CCSC)O
• Title of publication: (<i>S</i>)-2-[(2-Hydroxybenzyl)azaniumyl]-4-(methylsulfanyl)butanoate
• Authors of publication: Brancatelli, Giovanna; Bruno, Giuseppe; Nicoló, Francesco; Canfora, Loredana; Ruisi, Giuseppe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1366 - o1367
• a: 5.3221 ± 0.0002 Å
• b: 5.8369 ± 0.0002 Å
• c: 10.5564 ± 0.0005 Å
• α: 98.2 ± 0.003°
• β: 90.78 ± 0.003°
• γ: 96.849 ± 0.003°
• Cell volume: 322.1 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes